ethyl 1-(2-hydroxyethyl)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 751052
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(nc1)c1ccccc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cnc(s1)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C21H24N4O3S/c1-2-28-21(27)19-17-14-24(9-8-18(17)25(23-19)10-11-26)13-16-12-22-20(29-16)15-6-4-3-5-7-15/h3-7,12,26H,2,8-11,13-14H2,1H3
• InChIKey: IIMBFDZKGVPNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxyethyl)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxyethyl)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-hydroxyethyl)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.388367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6751524
• LogD (pH = 7.4): 2.4424222
• Log P: 2.4701996
• 摩尔折射率: 134.2025 cm^3
• 极化性: 43.373306 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.75
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6